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Interaction of nitrite with alkali oxides

2002-07-05
Erkoc, F
Erkoc, F
The structural and electronic properties of nitrite (ONO) and alkali oxides (OX; X = H, Li, Na, K) have been investigated theoretically by performing ab initio calculations in the HF level. These species form alkali-metal nitrates (ONOOX). The optimized structures and the electronic properties of the systems ONO, OX, and ONOOX are obtained.